============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 1.248 2.251 4.324 -99.200 -91.000 TRP6 2 1.020 3.509 1.667 4.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcpA7 ILE 2 H -0.53 0.11 0.07 -0.55 8.25 7.35 1jcpA7 ILE 2 HA -0.39 -0.09 0.20 -0.75 4.18 3.14 1jcpA7 ILE 2 HB -0.14 -0.02 -0.06 -0.04 1.89 1.63 1jcpA7 ILE 2 HG12 -0.12 -0.01 0.01 -0.04 1.49 1.33 1jcpA7 ILE 2 HG13 -0.20 -0.00 0.07 -0.04 1.21 1.04 1jcpA7 ILE 2 HG23 -0.15 -0.00 0.02 -0.04 0.93 0.75 1jcpA7 ILE 2 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.73 1jcpA7 TRP 3 H -0.10 0.17 0.02 -0.55 7.97 7.51 1jcpA7 TRP 3 HA 0.00 0.33 0.74 -0.75 4.62 4.94 1jcpA7 TRP 3 HB2 0.00 -0.03 -0.01 -0.04 3.23 3.14 1jcpA7 TRP 3 HB3 0.00 -0.01 -0.21 -0.04 3.23 2.96 1jcpA7 TRP 3 HD1 0.00 -0.09 0.04 -0.04 7.22 7.13 1jcpA7 TRP 3 HE1 0.00 -0.01 0.03 -0.04 10.20 10.18 1jcpA7 TRP 3 HE3 0.00 -0.04 -0.07 -0.04 7.59 7.44 1jcpA7 TRP 3 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 1jcpA7 TRP 3 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1jcpA7 TRP 3 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12 1jcpA7 GLY 4 H 0.16 0.39 0.02 -0.55 8.43 8.45 1jcpA7 GLY 4 HA2 0.07 0.09 0.44 -0.51 4.01 4.10 1jcpA7 GLY 4 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1jcpA7 GLU 5 H 0.10 0.33 0.08 -0.55 8.60 8.56 1jcpA7 GLU 5 HA 0.05 0.02 0.35 -0.75 4.29 3.96 1jcpA7 GLU 5 HB2 0.08 0.03 0.08 -0.04 2.09 2.24 1jcpA7 GLU 5 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 1jcpA7 GLU 5 HG2 0.03 0.00 -0.09 -0.04 2.34 2.24 1jcpA7 GLU 5 HG3 0.02 0.13 -0.07 -0.04 2.34 2.37 1jcpA7 SER 6 H 0.02 0.19 0.07 -0.55 8.46 8.20 1jcpA7 SER 6 HA 0.02 0.07 0.56 -0.75 4.49 4.38 1jcpA7 SER 6 HB2 0.02 0.10 -0.18 -0.04 3.95 3.85 1jcpA7 SER 6 HB3 0.02 0.01 0.08 -0.04 3.93 3.99 1jcpA7 GLY 7 H 0.01 0.19 -0.03 -0.55 8.43 8.05 1jcpA7 GLY 7 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 1jcpA7 GLY 7 HA3 0.00 0.15 0.65 -0.51 4.01 4.30 1jcpA7 LYS 8 H -0.01 0.27 -0.13 -0.55 8.42 8.00 1jcpA7 LYS 8 HA -0.02 0.05 0.49 -0.75 4.32 4.09 1jcpA7 LYS 8 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 1jcpA7 LYS 8 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 1jcpA7 LYS 8 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1jcpA7 LYS 8 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.30 1jcpA7 LYS 8 HD2 -0.06 0.02 0.06 -0.04 1.69 1.67 1jcpA7 LYS 8 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 1jcpA7 LYS 8 HE2 -0.05 0.10 0.08 -0.04 2.99 3.08 1jcpA7 LYS 8 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1jcpA7 LEU 9 H -0.02 0.16 0.17 -0.55 8.37 8.13 1jcpA7 LEU 9 HA -0.01 0.13 0.45 -0.75 4.35 4.16 1jcpA7 LEU 9 HB2 -0.01 0.02 0.15 -0.04 1.64 1.75 1jcpA7 LEU 9 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 1jcpA7 LEU 9 HG -0.01 0.02 0.03 -0.04 1.64 1.63 1jcpA7 LEU 9 HD13 -0.02 -0.00 0.07 -0.04 0.93 0.94 1jcpA7 LEU 9 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 1jcpA7 ILE 10 H -0.05 0.16 -0.48 -0.55 8.25 7.33 1jcpA7 ILE 10 HA -0.08 0.27 0.65 -0.75 4.18 4.27 1jcpA7 ILE 10 HB -0.06 0.05 -0.15 -0.04 1.89 1.70 1jcpA7 ILE 10 HG12 -0.09 0.01 -0.04 -0.04 1.49 1.33 1jcpA7 ILE 10 HG13 -0.15 -0.04 -0.08 -0.04 1.21 0.90 1jcpA7 ILE 10 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.75 1jcpA7 ILE 10 HD13 -0.08 0.02 0.03 -0.04 0.88 0.81 1jcpA7 THR 12 H -0.34 0.06 0.01 -0.55 8.28 7.45 1jcpA7 THR 12 HA -0.64 -0.04 0.25 -0.75 4.39 3.21 1jcpA7 THR 12 HB -0.20 -0.02 0.03 -0.04 4.32 4.09 1jcpA7 THR 12 HG23 -0.14 -0.00 -0.08 -0.04 1.22 0.96 1jcpA7 THR 13 H -0.24 0.18 0.15 -0.55 8.28 7.82 1jcpA7 THR 13 HA 0.02 0.13 0.71 -0.75 4.39 4.49 1jcpA7 THR 13 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 1jcpA7 THR 13 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1jcpA7 ALA 14 H 0.36 0.27 0.03 -0.55 8.40 8.51 1jcpA7 ALA 14 HA 0.07 0.19 0.40 -0.75 4.34 4.25 1jcpA7 ALA 14 HB3 0.12 0.04 -0.15 -0.04 1.41 1.38